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Darth Vader
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70379b12a3
@ -580,6 +580,7 @@ Al+3 + 4 H2O = Al(OH)4- + 4 H+
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-delta_h 42.30 kcal
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-analytic 51.578 0.0 -11168.9 -14.865
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-gamma 4.5 0
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-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
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Al+3 + SO4-2 = AlSO4+
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-log_k 3.5
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-delta_h 2.29 kcal
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@ -897,7 +898,7 @@ Calcite
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CaCO3 = CO3-2 + Ca+2
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-log_k -8.48
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-delta_h -2.297 kcal
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-analytic -171.9065 -0.077993 2839.319 71.595
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-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
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-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
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Aragonite
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CaCO3 = CO3-2 + Ca+2
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@ -909,6 +910,7 @@ Dolomite
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CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
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-log_k -17.09
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-delta_h -9.436 kcal
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-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
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-Vm 64.5
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Siderite
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FeCO3 = Fe+2 + CO3-2
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@ -1780,7 +1782,12 @@ Pyrolusite
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200 SAVE moles * SOLN_VOL
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-end
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END
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# =============================================================================================
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#(a) means amorphous. (d) means disordered, or less crystalline.
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#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
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#precipitated, indicates an initial precipitate that is less crystalline.
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#Zn(OH)2(e) indicates a specific crystal form, epsilon.
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# =============================================================================================
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# For the reaction aA + bB = cC + dD,
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# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
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# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
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@ -1817,11 +1824,10 @@ END
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# a0 = -gamma x for cations, = 0 for anions.
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# For details, consult ref. 1.
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#
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# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49-67.
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# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
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# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
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# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
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#
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# =============================================================================================
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# It remains the responsibility of the user to check the calculated results, for example with
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# measured solubilities as a function of (P, T).
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158
database/OtherDatabases/Concrete_PHR.dat
Normal file
158
database/OtherDatabases/Concrete_PHR.dat
Normal file
@ -0,0 +1,158 @@
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# Concrete minerals
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# Read this file in your input file with
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# INCLUDE$ c:\phreeqc\database\concrete_phr.dat
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PRINT; -reset false
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# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
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# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
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# #
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# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
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# SURFACE_MASTER_SPECIES
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# Sura Sura+
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# SURFACE_SPECIES
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# Sura+ = Sura+
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# SOLUTION 1
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# pH 7 charge
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# REACTION 1
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# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
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# SAVE solution 2
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# END
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# RATES
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# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
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# 10 tot_ss = 2 * equi("AFmsura")
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# 20 SAVE (m - tot_ss) * time
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# -end
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# USE solution 2
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# EQUILIBRIUM_PHASES 2
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# AFmsura 0 0
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# KINETICS 2
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# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
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# SURFACE 2
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# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
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# END
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PHASES
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Portlandite # Reardon, 1990
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Ca(OH)2 = Ca+2 + 2 OH-
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-log_k -5.19; -Vm 33.1
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Gibbsite
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Al(OH)3 + OH- = Al(OH)4-
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-log_k -1.123; -Vm 32.2
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-analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065
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# AFm with a single exchange site...
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OH-AFm # Appelo, 2021
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Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
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-log_k -12.84; -Vm 185
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OH-AFmsura
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Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
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-log_k -12.74; -Vm 185
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Cl-AFm # Friedel's salt. Appelo, 2021
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Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
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-log_k -13.68; -Vm 136
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Cl-AFmsura
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Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
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-log_k -13.59; -Vm 136
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# AFm with a double exchange site...
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SO4-AFm # Monosulfoaluminate. Appelo, 2021
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Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
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-log_k -29.15; -Vm 309
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SO4-AFmsura
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Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O
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-log_k -28.88; -Vm 309
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SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
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Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
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-log_k -27.24; -Vm 340
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SO4-OH-AFmsura
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Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
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-log_k -26.94; -Vm 340
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CO3-AFm # Monocarboaluminate. Appelo, 2021
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Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
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-log_k -31.32; -Vm 261
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||||
CO3-AFmsura
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||||
Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O
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-log_k -31.05; -Vm 261
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||||
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||||
CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
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||||
Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
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-log_k -29.06; -Vm 284
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||||
CO3-OH-AFmsura
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||||
Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
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||||
-log_k -28.84; -Vm 284
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||||
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||||
SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
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||||
Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
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-log_k -28.52; -Vm 290
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SO4-Cl-AFmsura
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||||
Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
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-log_k -28.41; -Vm 290
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SO4-AFem # Lothenbach 2019
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Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
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-log_k -31.57; -Vm 321
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CO3-AFem # Lothenbach 2019
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Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
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-log_k -34.59; -Vm 292
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CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
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Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
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-log_k -30.83; -Vm 273
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||||
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||||
Ettringite # Matschei, 2007, fig. 27
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Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
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-log_k -44.8; -Vm 707
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-analyt 334.09 0 -26251 -117.57 # 5 - 75 C
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CO3-ettringite # Matschei, 2007, tbl 13
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Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
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-log_k -46.50; -Vm 652
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C2AH8 # Matschei, fig. 19
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Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
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-log_k -13.55; -Vm 184
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-analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C
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CAH10 # Matschei, fig. 19
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CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
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-log_k -7.60; -Vm 194
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-delta_h 43.2 # 1 - 20 ºC
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Hydrogarnet_Al # Matschei, 2007, Table 5
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(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
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-log_k -20.84; -Vm 150
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# -analyt -20.64 -0.002 0 0.16 # 5 - 105 °C
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# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
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Hydrogarnet_Fe # Lothenbach 2019
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(CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH-
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-log_k -26.3; -Vm 155
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||||
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||||
Hydrogarnet_Si # Matschei, 2007, Table 6
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Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
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-log_k -33.69; -Vm 143
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-analyt -476.84 -0.2598 0 210.38 # 5 - 85 °C
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Jennite # CSH2.1. Lothenbach 2019
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Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
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-log_k -13.12; -Vm 78.4
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||||
|
||||
Tobermorite-I # Lothenbach 2019
|
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CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
|
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-log_k -6.80; -Vm 70.4
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||||
|
||||
Tobermorite-II # Lothenbach 2019
|
||||
Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
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-log_k -7.99; -Vm 58.7
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|
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PRINT; -reset true
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# Refs
|
||||
# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270.
|
||||
# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
|
||||
# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410.
|
||||
195
database/OtherDatabases/Concrete_PZ.dat
Normal file
195
database/OtherDatabases/Concrete_PZ.dat
Normal file
@ -0,0 +1,195 @@
|
||||
# Concrete minerals for use with
|
||||
# DATABASE c:\phreeqc\database\pitzer.dat
|
||||
# Read this file in your input file with
|
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# INCLUDE$ c:\phreeqc\database\concrete_pz.dat
|
||||
|
||||
PRINT; -reset false
|
||||
|
||||
SOLUTION_MASTER_SPECIES
|
||||
Al Al(OH)4- 0 Al 26.9815
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H(0) H2 0 H
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||||
O(0) O2 0 O
|
||||
SOLUTION_SPECIES
|
||||
Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
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||||
2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9
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||||
2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9
|
||||
|
||||
PITZER # Using data from Weskolowski, 1992, GCA
|
||||
#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
|
||||
-B0
|
||||
Al(OH)4- K+ -0.0669 0 0 8.24e-3
|
||||
Al(OH)4- Na+ -0.0289 0 0 1.18e-3
|
||||
-B1
|
||||
Al(OH)4- K+ 0.668 0 0 -1.93e-2
|
||||
Al(OH)4- Na+ 0.461 0 0 -2.33e-3
|
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-C0
|
||||
Al(OH)4- K+ 0.0499 0 0 -3.63e-3
|
||||
Al(OH)4- Na+ 0.0073 0 0 -1.56e-4
|
||||
-THETA
|
||||
Al(OH)4- Cl- -0.0233 0 0 -8.11e-4
|
||||
Al(OH)4- OH- 0.0718 0 0 -7.29e-4
|
||||
# Al(OH)4- SO4-2 -0.012
|
||||
-PSI
|
||||
Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4
|
||||
Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4
|
||||
Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4
|
||||
Al(OH)4- OH- K+ 0 0 0 0
|
||||
Al(OH)4- K+ Na+ 0 0 0 0
|
||||
END
|
||||
|
||||
# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
|
||||
# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
|
||||
# #
|
||||
# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
|
||||
# SURFACE_MASTER_SPECIES
|
||||
# Sura Sura+
|
||||
# SURFACE_SPECIES
|
||||
# Sura+ = Sura+
|
||||
# SOLUTION 1
|
||||
# pH 7 charge
|
||||
# REACTION 1
|
||||
# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
|
||||
# SAVE solution 2
|
||||
# END
|
||||
|
||||
# RATES
|
||||
# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
|
||||
# 10 tot_ss = 2 * equi("AFmsura")
|
||||
# 20 SAVE (m - tot_ss) * time
|
||||
# -end
|
||||
|
||||
# USE solution 2
|
||||
# EQUILIBRIUM_PHASES 2
|
||||
# AFmsura 0 0
|
||||
# KINETICS 2
|
||||
# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
|
||||
# SURFACE 2
|
||||
# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
|
||||
# END
|
||||
|
||||
PHASES
|
||||
O2(g)
|
||||
O2 = O2; -log_k -2.8983
|
||||
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
|
||||
H2(g)
|
||||
H2 = H2; -log_k -3.1050
|
||||
-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
|
||||
|
||||
Portlandite # Reardon, 1990
|
||||
Ca(OH)2 = Ca+2 + 2 OH-
|
||||
-log_k -5.19; -Vm 33.1
|
||||
|
||||
Gibbsite
|
||||
Al(OH)3 + OH- = Al(OH)4-
|
||||
-log_k -1.123; -Vm 32.2
|
||||
-analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065
|
||||
|
||||
# AFm with a single exchange site...
|
||||
OH-AFm # Appelo, 2021
|
||||
Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
|
||||
-log_k -12.84; -Vm 185
|
||||
OH-AFmsura
|
||||
Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
|
||||
-log_k -12.74; -Vm 185
|
||||
|
||||
Cl-AFm # Friedel's salt. Appelo, 2021
|
||||
Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
|
||||
-log_k -13.68; -Vm 136
|
||||
Cl-AFmsura
|
||||
Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
|
||||
-log_k -13.59; -Vm 136
|
||||
|
||||
# AFm with a double exchange site...
|
||||
SO4-AFm # Monosulfoaluminate. Appelo, 2021
|
||||
Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
|
||||
-log_k -29.15; -Vm 309
|
||||
SO4-AFmsura
|
||||
Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O
|
||||
-log_k -28.88; -Vm 309
|
||||
|
||||
SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
|
||||
Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
|
||||
-log_k -27.24; -Vm 340
|
||||
SO4-OH-AFmsura
|
||||
Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
|
||||
-log_k -26.94; -Vm 340
|
||||
|
||||
CO3-AFm # Monocarboaluminate. Appelo, 2021
|
||||
Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
|
||||
-log_k -31.32; -Vm 261
|
||||
CO3-AFmsura
|
||||
Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O
|
||||
-log_k -31.05; -Vm 261
|
||||
|
||||
CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
|
||||
Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
|
||||
-log_k -29.06; -Vm 284
|
||||
CO3-OH-AFmsura
|
||||
Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
|
||||
-log_k -28.84; -Vm 284
|
||||
|
||||
SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
|
||||
Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
|
||||
-log_k -28.52; -Vm 290
|
||||
SO4-Cl-AFmsura
|
||||
Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
|
||||
-log_k -28.41; -Vm 290
|
||||
|
||||
# No Fe(OH)4- in Pitzer...
|
||||
# SO4-AFem # Lothenbach 2019
|
||||
# Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
|
||||
# -log_k -31.57; -Vm 321
|
||||
# CO3-AFem # Lothenbach 2019
|
||||
# Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
|
||||
# -log_k -34.59; -Vm 292
|
||||
# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
|
||||
# Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
|
||||
# -log_k -30.83; -Vm 273
|
||||
|
||||
Ettringite # Matschei, 2007, fig. 27
|
||||
Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
|
||||
-log_k -44.8; -Vm 707
|
||||
-analyt 334.09 0 -26251 -117.57 # 5 - 75 C
|
||||
|
||||
CO3-ettringite # Matschei, 2007, tbl 13
|
||||
Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
|
||||
-log_k -46.50; -Vm 652
|
||||
|
||||
C2AH8 # Matschei, fig. 19
|
||||
Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
|
||||
-log_k -13.55; -Vm 184
|
||||
-analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C
|
||||
|
||||
CAH10 # Matschei, fig. 19
|
||||
CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
|
||||
-log_k -7.60; -Vm 194
|
||||
-delta_h 43.2 # 1 - 20 ºC
|
||||
|
||||
Hydrogarnet_Al # Matschei, 2007, Table 5
|
||||
(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
|
||||
-log_k -20.84; -Vm 150
|
||||
# -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC
|
||||
# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
|
||||
|
||||
Hydrogarnet_Si # Matschei, 2007, Table 6
|
||||
Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
|
||||
-log_k -33.69; -Vm 143
|
||||
-analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC
|
||||
|
||||
Jennite # CSH2.1. Lothenbach 2019
|
||||
Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
|
||||
-log_k -13.12; -Vm 78.4
|
||||
|
||||
Tobermorite-I # Lothenbach 2019
|
||||
CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
|
||||
-log_k -6.80; -Vm 70.4
|
||||
|
||||
Tobermorite-II # Lothenbach 2019
|
||||
Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
|
||||
-log_k -7.99; -Vm 58.7
|
||||
|
||||
PRINT; -reset true
|
||||
# Refs
|
||||
# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
|
||||
# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
|
||||
# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410.
|
||||
12965
database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
Normal file
12965
database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
Normal file
File diff suppressed because it is too large
Load Diff
@ -588,6 +588,7 @@ Al+3 + 4 H2O = Al(OH)4- + 4 H+
|
||||
-delta_h 42.30 kcal
|
||||
-analytic 51.578 0.0 -11168.9 -14.865
|
||||
-gamma 4.5 0
|
||||
-dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959
|
||||
Al+3 + SO4-2 = AlSO4+
|
||||
-log_k 3.5
|
||||
-delta_h 2.29 kcal
|
||||
@ -905,7 +906,7 @@ Calcite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
-log_k -8.48
|
||||
-delta_h -2.297 kcal
|
||||
-analytic -171.9065 -0.077993 2839.319 71.595
|
||||
-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
|
||||
-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
|
||||
Aragonite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
@ -917,6 +918,7 @@ Dolomite
|
||||
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||
-log_k -17.09
|
||||
-delta_h -9.436 kcal
|
||||
-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
|
||||
-Vm 64.5
|
||||
Siderite
|
||||
FeCO3 = Fe+2 + CO3-2
|
||||
@ -1487,6 +1489,7 @@ SURFACE_SPECIES
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22
|
||||
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
|
||||
|
||||
RATES
|
||||
|
||||
###########
|
||||
@ -1790,7 +1793,12 @@ Pyrolusite
|
||||
200 SAVE moles * SOLN_VOL
|
||||
-end
|
||||
END
|
||||
|
||||
# =============================================================================================
|
||||
#(a) means amorphous. (d) means disordered, or less crystalline.
|
||||
#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
|
||||
#precipitated, indicates an initial precipitate that is less crystalline.
|
||||
#Zn(OH)2(e) indicates a specific crystal form, epsilon.
|
||||
# =============================================================================================
|
||||
# For the reaction aA + bB = cC + dD,
|
||||
# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
|
||||
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
|
||||
@ -1834,4 +1842,3 @@ END
|
||||
# =============================================================================================
|
||||
# It remains the responsibility of the user to check the calculated results, for example with
|
||||
# measured solubilities as a function of (P, T).
|
||||
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
# Pitzer.DAT for calculating pressure dependence of reactions
|
||||
# and temperature dependence to 200 °C. With
|
||||
# and temperature dependence to 200 °C. With
|
||||
# molal volumina of aqueous species and of minerals, and
|
||||
# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
|
||||
# Details are given at the end of this file.
|
||||
@ -237,7 +237,7 @@ Calcite
|
||||
CaCO3 = CO3-2 + Ca+2
|
||||
log_k -8.406
|
||||
delta_h -2.297 kcal
|
||||
-analytic -237.04 -0.1077 0 102.25 6.79e5 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982
|
||||
-analytic 8.481 -0.032644 -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982
|
||||
-Vm 36.9
|
||||
Carnallite
|
||||
KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O
|
||||
@ -266,8 +266,9 @@ Diopside
|
||||
Vm 67.2
|
||||
Dolomite
|
||||
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||
log_k -17.083
|
||||
log_k -17.09
|
||||
delta_h -9.436 kcal
|
||||
-analytic -120.63 -0.1051 0 54.509 # 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
|
||||
-Vm 64.5
|
||||
Enstatite
|
||||
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
|
||||
@ -911,7 +912,6 @@ SURFACE_SPECIES
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22
|
||||
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
|
||||
|
||||
|
||||
END
|
||||
MEAN GAM
|
||||
CaCl2
|
||||
@ -974,9 +974,9 @@ END
|
||||
# a0 = -gamma x for cations, = 0 for anions.
|
||||
# For details, consult ref. 1.
|
||||
#
|
||||
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49-67.
|
||||
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
|
||||
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
|
||||
# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62-71.
|
||||
# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
|
||||
# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
|
||||
# for the high P,T Pitzer model and improvements for Calcite.
|
||||
# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
|
||||
|
||||
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Reference in New Issue
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